smiles zinc_id prot_id files.db2 substance.inchikey net_charge ph_mod_fk substance.mwt substance.logp purchasable reactive features tranche_name C[C@H](NCCC#N)C(=O)[O-] 1674303 342956784 /nfs/dbraw/zinc/95/67/84/342956784.db2.gz NGTORYSYDRDVFM-YFKPBYRVSA-N -1 3 142.158 -0.037 50 30 in-vitro ABEAHM Cc1[nH]c(=O)[nH]c(=O)c1/C=N/[O-] 12649715 343031887 /nfs/dbraw/zinc/03/18/87/343031887.db2.gz QASVBXKZOASRMM-FARCUNLSSA-N -1 3 169.140 -0.820 50 30 ABEAHM C[C@H](C#N)C[C@@H](N)C(=O)[O-] 13355533 343034258 /nfs/dbraw/zinc/03/42/58/343034258.db2.gz SEZZPFFVJITYEI-CRCLSJGQSA-N -1 3 142.158 -0.052 50 30 ABEAHM CC1(C)C(=O)[N-]C(=O)N1CC#N 68590416 343412219 /nfs/dbraw/zinc/41/22/19/343412219.db2.gz ZPPPTNFEUBIOKO-UHFFFAOYSA-N -1 3 167.168 -0.160 50 30 in-vitro ABEAHM C#CCNCC(=O)[O-] 1858411 166022948 /nfs/dbraw/zinc/02/29/48/166022948.db2.gz XSJLQGMTIHCDSS-UHFFFAOYSA-N -1 3 113.116 -0.706 50 30 in-vitro ABEAHM C#CC[C@@H]1NC(=O)[N-]C1=O 98095465 166031153 /nfs/dbraw/zinc/03/11/53/166031153.db2.gz DGBBEOKBIXFOPB-BYPYZUCNSA-N -1 3 138.126 -0.782 50 30 in-vitro ABEAHM C#CC[C@H]1NC(=O)[N-]C1=O 98095464 166033326 /nfs/dbraw/zinc/03/33/26/166033326.db2.gz DGBBEOKBIXFOPB-SCSAIBSYSA-N -1 3 138.126 -0.782 50 30 in-vitro ABEAHM C#CCc1c(C)nc(N)[n-]c1=O 1391371 166034256 /nfs/dbraw/zinc/03/42/56/166034256.db2.gz JXNPWSZLCOTXSA-UHFFFAOYSA-N -1 3 163.180 -0.164 50 30 ABEAHM C#CCn1cc(F)c(=O)[n-]c1=O 5828023 166035817 /nfs/dbraw/zinc/03/58/17/166035817.db2.gz GMCOGJQJFDQZCP-UHFFFAOYSA-N -1 3 168.127 -0.691 50 30 ABEAHM C#Cc1c[nH]c(=O)[n-]c1=O 5467 166040343 /nfs/dbraw/zinc/04/03/43/166040343.db2.gz JOZGNYDSEBIJDH-UHFFFAOYSA-N -1 3 136.110 -0.956 50 30 investigational ABEAHM CC=CC1CC(=O)C(O)=C1[O-] 100020097 166061651 /nfs/dbraw/zinc/06/16/51/166061651.db2.gz MHOOPNKRBMHHEC-HZIBQTDNSA-N -1 3 154.165 -0.207 50 30 biogenic,in-vitro ABEAHM C=CCN1CC(=O)[N-]C1=O 2512237 166176424 /nfs/dbraw/zinc/17/64/24/166176424.db2.gz KPDTTZWHFZUVCL-UHFFFAOYSA-N -1 3 140.142 -0.276 50 30 in-vitro ABEAHM C=CCn1c(=O)cc([O-])[nH]c1=S 1225654 166177961 /nfs/dbraw/zinc/17/79/61/166177961.db2.gz TZQUCJIOQVUZIZ-UHFFFAOYSA-N -1 3 184.220 -0.194 50 30 ABEAHM C=CCn1c([O-])cc(=O)[nH]c1=S 1225654 166177966 /nfs/dbraw/zinc/17/79/66/166177966.db2.gz TZQUCJIOQVUZIZ-UHFFFAOYSA-N -1 3 184.220 -0.194 50 30 ABEAHM C=CC[S@](=O)C[C@H](N)C(=O)[O-] 1531038 166206985 /nfs/dbraw/zinc/20/69/85/166206985.db2.gz XUHLIQGRKRUKPH-ULHQUTTKSA-N -1 3 177.225 -0.667 50 30 endogenous,in-man ABEAHM C=CCc1c([O-])nc(N)[nH]c1=O 12652142 166207206 /nfs/dbraw/zinc/20/72/06/166207206.db2.gz SIEHFUXYYSUSQG-UHFFFAOYSA-N -1 3 167.168 -0.214 50 30 ABEAHM C=CC[S@@](=O)C[C@H](N)C(=O)[O-] 4097495 166207275 /nfs/dbraw/zinc/20/72/75/166207275.db2.gz XUHLIQGRKRUKPH-DYEAUMGKSA-N -1 3 177.225 -0.667 50 30 endogenous,in-man ABEAHM C=CCn1cc(F)c(=O)[n-]c1=O 77230 166208126 /nfs/dbraw/zinc/20/81/26/166208126.db2.gz NUSNKFZUAGYVMV-UHFFFAOYSA-N -1 3 170.143 -0.138 50 30 biogenic ABEAHM C=C[C@@H](N)C(=O)[O-] 2516281 166215399 /nfs/dbraw/zinc/21/53/99/166215399.db2.gz RQVLGLPAZTUBKX-GSVOUGTGSA-N -1 3 101.105 -0.416 50 30 in-vivo ABEAHM C=C[C@H](N)C(=O)[O-] 1566185 166220042 /nfs/dbraw/zinc/22/00/42/166220042.db2.gz RQVLGLPAZTUBKX-VKHMYHEASA-N -1 3 101.105 -0.416 50 30 in-vivo ABEAHM CC(=O)N[O-] 4658603 166277534 /nfs/dbraw/zinc/27/75/34/166277534.db2.gz RRUDCFGSUDOHDG-UHFFFAOYSA-N -1 3 75.067 -0.488 50 30 fda ABEAHM CCNc1occ([O-])c1C(=O)OCC 408482 167259939 /nfs/dbraw/zinc/25/99/39/167259939.db2.gz UMYWUSVBQMNKAM-UHFFFAOYSA-N -1 3 199.206 -0.030 50 30 ABEAHM CCOC(=O)C([O-])=CC#N 100026244 167322796 /nfs/dbraw/zinc/32/27/96/167322796.db2.gz QAVCLXQYJCETKM-UHFFFAOYSA-N -1 3 140.118 -0.154 50 30 in-vitro ABEAHM CNN=C(/C=N\[O-])/C=N/O 1395559 168025590 /nfs/dbraw/zinc/02/55/90/168025590.db2.gz BYULFXFEINOTAX-QIEWAVFBSA-N -1 3 144.134 -0.518 50 30 ABEAHM CNN=C(/C=N\O)/C=N/[O-] 1395559 168025592 /nfs/dbraw/zinc/02/55/92/168025592.db2.gz BYULFXFEINOTAX-QIEWAVFBSA-N -1 3 144.134 -0.518 50 30 ABEAHM COC(=O)C(C#N)=C(C)[O-] 100162788 168103700 /nfs/dbraw/zinc/10/37/00/168103700.db2.gz RJEUAEFRQVZQJY-YFKPBYRVSA-N -1 3 141.126 -0.112 50 30 in-vitro ABEAHM COC(=O)C(C#N)=C(C)[O-] 100162786 168114845 /nfs/dbraw/zinc/11/48/45/168114845.db2.gz RJEUAEFRQVZQJY-RXMQYKEDSA-N -1 3 141.126 -0.112 50 30 in-vitro ABEAHM C[C@@H](C#N)C[C@H](N)C(=O)[O-] 13355529 168322198 /nfs/dbraw/zinc/32/21/98/168322198.db2.gz SEZZPFFVJITYEI-UHNVWZDZSA-N -1 3 142.158 -0.052 50 30 ABEAHM C[C@@H](NCCC#N)C(=O)[O-] 3124375 168381002 /nfs/dbraw/zinc/38/10/02/168381002.db2.gz NGTORYSYDRDVFM-RXMQYKEDSA-N -1 3 142.158 -0.037 50 30 in-vitro ABEAHM Cn1ccc([O-])c(C#N)c1=O 6494657 169046809 /nfs/dbraw/zinc/04/68/09/169046809.db2.gz JOTXKBDAQVLFAX-UHFFFAOYSA-N -1 3 150.137 -0.037 50 30 biogenic ABEAHM Cn1[n-]c(=O)cc1C#N 238543400 169062583 /nfs/dbraw/zinc/06/25/83/169062583.db2.gz DEBNSPBEFKQLGG-UHFFFAOYSA-N -1 3 123.115 -0.003 50 30 ABEAHM N#CCC[C@@H](N)C(=O)[O-] 1530271 169094998 /nfs/dbraw/zinc/09/49/98/169094998.db2.gz VZSTVUJXUYNIOQ-SCSAIBSYSA-N -1 3 128.131 -0.298 50 30 in-vitro ABEAHM N#CCC[C@H](N)C(=O)[O-] 1530270 169095387 /nfs/dbraw/zinc/09/53/87/169095387.db2.gz VZSTVUJXUYNIOQ-BYPYZUCNSA-N -1 3 128.131 -0.298 50 30 in-vitro ABEAHM N#C[C@@H]1CN[C@H](C(=O)[O-])C1 40448643 169108631 /nfs/dbraw/zinc/10/86/31/169108631.db2.gz ZMDXRGOZLRLRQN-UHNVWZDZSA-N -1 3 140.142 -0.427 50 30 ABEAHM N#Cc1cn[n-]n1 4531247 169128230 /nfs/dbraw/zinc/12/82/30/169128230.db2.gz UVQSQWZYJWNHSU-UHFFFAOYSA-N -1 3 94.077 -0.324 50 30 ABEAHM N#Cc1cnc(=NN)[n-]c1 1391058 169128424 /nfs/dbraw/zinc/12/84/24/169128424.db2.gz ZMPBWIQKNOTOTR-UHFFFAOYSA-N -1 3 135.130 -0.366 50 30 ABEAHM N#Cc1n([O-])cc[n+]1[O-] 4558149 169130757 /nfs/dbraw/zinc/13/07/57/169130757.db2.gz HPZFSKRTWYWRKG-UHFFFAOYSA-N -1 3 125.087 -0.770 50 30 ABEAHM N#Cc1nc(N)[n-]c1C#N 154809 169131009 /nfs/dbraw/zinc/13/10/09/169131009.db2.gz MLOXIXGLIZLPDP-UHFFFAOYSA-N -1 3 133.114 -0.265 50 30 in-vitro ABEAHM N/C(CF)=N/[O-] 4682900 169132402 /nfs/dbraw/zinc/13/24/02/169132402.db2.gz QFQPUPLOEYEFJV-UHFFFAOYSA-N -1 3 92.073 -0.298 50 30 ABEAHM N/C(=N\[O-])c1ncccn1 15828506 169133333 /nfs/dbraw/zinc/13/33/33/169133333.db2.gz MTMYDZFBFHZRIJ-UHFFFAOYSA-N -1 3 138.130 -0.429 50 30 ABEAHM N/C(=N\[O-])c1cnccn1 4270085 169133530 /nfs/dbraw/zinc/13/35/30/169133530.db2.gz QZHJCRJEMIFNNB-UHFFFAOYSA-N -1 3 138.130 -0.429 50 30 in-vitro ABEAHM NN=C1/C(=N\[O-])CCc2nonc21 17248977 169134473 /nfs/dbraw/zinc/13/44/73/169134473.db2.gz DDOGFELTDZPGFS-KZQUJBGMSA-N -1 3 181.155 -0.491 50 30 ABEAHM N[C@@H](Cc1ccc(O)cc1)C(=O)N[O-] 9568 169246998 /nfs/dbraw/zinc/24/69/98/169246998.db2.gz GPMWEYVOEWNYSK-QMMMGPOBSA-N -1 3 196.206 -0.233 50 30 in-vitro ABEAHM N[C@@H]1CCCN([O-])C1=O 13356720 169252439 /nfs/dbraw/zinc/25/24/39/169252439.db2.gz PNCOVHJMURHEPK-SCSAIBSYSA-N -1 3 130.147 -0.675 50 30 ABEAHM N[C@H]1CCCN([O-])C1=O 13356717 169272118 /nfs/dbraw/zinc/27/21/18/169272118.db2.gz PNCOVHJMURHEPK-BYPYZUCNSA-N -1 3 130.147 -0.675 50 30 ABEAHM Nc1cccnc1C(=O)N[O-] 39064877 169300091 /nfs/dbraw/zinc/30/00/91/169300091.db2.gz NAXHXXVOPKZDDD-UHFFFAOYSA-N -1 3 153.141 -0.217 50 30 ABEAHM O=C(CNC(=O)c1ccccc1)N[O-] 31484857 169321123 /nfs/dbraw/zinc/32/11/23/169321123.db2.gz WYFKHRKLNSAEBW-UHFFFAOYSA-N -1 3 194.190 -0.078 50 30 ABEAHM O=C(N[O-])C1CC1 19475648 169329909 /nfs/dbraw/zinc/32/99/09/169329909.db2.gz VIHDBAIWGYSTFR-UHFFFAOYSA-N -1 3 101.105 -0.098 50 30 in-vitro ABEAHM O=C(N[O-])c1csnn1 1403330 169330762 /nfs/dbraw/zinc/33/07/62/169330762.db2.gz CIVUMOROEJCSCX-UHFFFAOYSA-N -1 3 145.143 -0.343 50 30 ABEAHM O=C1CN(/N=C/c2ccc[nH]2)C(=O)[N-]1 144872352 169377718 /nfs/dbraw/zinc/37/77/18/169377718.db2.gz MQBIIDPRRKAVAG-ONNFQVAWSA-N -1 3 192.178 -0.100 50 30 ABEAHM O=CC(=C[O-])c1ncc[nH]1 100257247 169396002 /nfs/dbraw/zinc/39/60/02/169396002.db2.gz LZUBFSKJDPQINC-UHFFFAOYSA-N -1 3 138.126 -0.109 50 30 ABEAHM N#CCCNCC(=O)[O-] 1718596 171001587 /nfs/dbraw/zinc/00/15/87/171001587.db2.gz KZUBZCHAWPDYQX-UHFFFAOYSA-N -1 3 128.131 -0.426 50 30 in-vitro ABEAHM CN(C)CC(=O)N(C)[O-] 2386046 171005350 /nfs/dbraw/zinc/00/53/50/171005350.db2.gz SEKVYKWEEZWQBZ-UHFFFAOYSA-N -1 3 132.163 -0.604 50 30 in-vitro ABEAHM O=C1[N-]C(=O)[C@@H](CS)N1 4809393 171014967 /nfs/dbraw/zinc/01/49/67/171014967.db2.gz OTZNOKBPJBCNJO-UWTATZPHSA-N -1 3 146.171 -0.876 50 30 ABEAHM NC(=O)c1ccc(/C=N/[O-])nc1 13126609 171026664 /nfs/dbraw/zinc/02/66/64/171026664.db2.gz WMVXYZZKGDOMOK-ONNFQVAWSA-N -1 3 165.152 -0.011 50 30 ABEAHM O=C1[N-]C(=O)[C@H](CCS)N1 20284752 171038377 /nfs/dbraw/zinc/03/83/77/171038377.db2.gz YOASRCFWDKGPII-VKHMYHEASA-N -1 3 160.198 -0.486 50 30 in-vitro ABEAHM O=C1[N-]C(=O)[C@@H](CCS)N1 20284756 171038548 /nfs/dbraw/zinc/03/85/48/171038548.db2.gz YOASRCFWDKGPII-GSVOUGTGSA-N -1 3 160.198 -0.486 50 30 in-vitro ABEAHM N#CCCN1CCN(CC(=O)[O-])CC1 23292156 171043013 /nfs/dbraw/zinc/04/30/13/171043013.db2.gz XOTISHXWZPZELM-UHFFFAOYSA-N -1 3 197.238 -0.398 50 30 in-vitro ABEAHM N/C(=N/O)c1ccc(C(=O)N[O-])nc1 32911334 171050314 /nfs/dbraw/zinc/05/03/14/171050314.db2.gz BNCMEOCJBZUAFC-UHFFFAOYSA-N -1 3 196.166 -0.705 50 30 ABEAHM C=CCOC(=O)C[C@H](N)C(=O)[O-] 71774066 171065891 /nfs/dbraw/zinc/06/58/91/171065891.db2.gz NJVZTIBJVLBLOL-YFKPBYRVSA-N -1 3 173.168 -0.482 50 30 ABEAHM NC(=O)c1ccccc1/C(N)=N\[O-] 146985449 171160790 /nfs/dbraw/zinc/16/07/90/171160790.db2.gz WTSFYSFVJGWTSC-UHFFFAOYSA-N -1 3 179.179 -0.120 50 30 ABEAHM CC(C)(C)[C@@H](N)C(=O)N[O-] 156232785 344082317 /nfs/dbraw/zinc/08/23/17/344082317.db2.gz DJJLOGJZDJEWQU-BYPYZUCNSA-N -1 3 146.190 -0.135 50 30 ABEAHM O=C1[N-]C(=O)[C@H](CS)N1 5411549 207351185 /nfs/dbraw/zinc/35/11/85/207351185.db2.gz OTZNOKBPJBCNJO-REOHCLBHSA-N -1 3 146.171 -0.876 50 30 ABEAHM C[C@H]1CN([O-])C(=O)[C@H]1N 5138837 342998993 /nfs/dbraw/zinc/99/89/93/342998993.db2.gz SKYSFPFYQBZGDC-IMJSIDKUSA-N -1 3 130.147 -0.819 50 30 ABEAHM CCC(=O)N[O-] 5298729 343000842 /nfs/dbraw/zinc/00/08/42/343000842.db2.gz RSIPQHOWTCNEBI-UHFFFAOYSA-N -1 3 89.094 -0.098 50 30 ABEAHM C[C@@H](C#N)C[C@@H](N)C(=O)[O-] 13355539 343034282 /nfs/dbraw/zinc/03/42/82/343034282.db2.gz SEZZPFFVJITYEI-RFZPGFLSSA-N -1 3 142.158 -0.052 50 30 ABEAHM C[C@H](C#N)C[C@H](N)C(=O)[O-] 13355525 343034296 /nfs/dbraw/zinc/03/42/96/343034296.db2.gz SEZZPFFVJITYEI-WHFBIAKZSA-N -1 3 142.158 -0.052 50 30 ABEAHM CC(C)(C)[C@H](N)C(=O)N[O-] 69635487 343428896 /nfs/dbraw/zinc/42/88/96/343428896.db2.gz DJJLOGJZDJEWQU-SCSAIBSYSA-N -1 3 146.190 -0.135 50 30 ABEAHM C[C@@H]1CN([O-])C(=O)[C@@H]1N 3805040 351320941 /nfs/dbraw/zinc/32/09/41/351320941.db2.gz SKYSFPFYQBZGDC-QWWZWVQMSA-N -1 3 130.147 -0.819 50 30 in-vivo ABEAHM CNC(=O)/C(C)=N\[O-] 102506438 409449228 /nfs/dbraw/zinc/44/92/28/409449228.db2.gz KJDXTAXSTVFOEX-UTCJRWHESA-N -1 3 116.120 -0.418 50 30 ABEAHM Cc1c([O-])n2ncc(C#N)c2[nH]c1=O 229925467 538201678 /nfs/dbraw/zinc/20/16/78/538201678.db2.gz RCMPCLOHAAOUMX-SCSAIBSYSA-N -1 3 190.162 -0.017 50 30 ABEAHM Cc1c([O-])n2ncc(C#N)c2[nH]c1=O 229925475 538202270 /nfs/dbraw/zinc/20/22/70/538202270.db2.gz RCMPCLOHAAOUMX-BYPYZUCNSA-N -1 3 190.162 -0.017 50 30 ABEAHM